Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/8133
Title: | Study of carvedilol by combined Raman spectroscopy and ab initio MO calculations | Authors: | Marques, M. P. M. Oliveira, P. J. Moreno, A. J. M. Carvalho, L. A. E. Batista de |
Issue Date: | 2002 | Citation: | Journal of Raman Spectroscopy. 33:10 (2002) 778-783 | Serial title, monograph or event: | Journal of Raman Spectroscopy | Volume: | 33 | Issue: | 10 | Abstract: | The novel cardioprotective drug carvedilol was studied by both Raman spectroscopy and ab initio molecular orbital methods (using the density functional theory approach). The spectra, acquired both for the solid samples and DMSO solutions as a function of pH, were assigned in view of the calculated wavenumbers and intensities, and also based on the experimental data obtained for individual compounds which comprise the molecule, namely carbazole and 1,2-dimethoxybenzene. The pH dependence of the Raman pattern of carvedilol was studied, and the pKa value of its secondary amine group was determined (pKa = 8.25) through pH titration experiments. This kind of information is of great significance for the understanding of the biochemical role of carvedilol, which is strongly determined by the acid-base behaviour of the molecule. Copyright © 2002 John Wiley & Sons, Ltd. | URI: | https://hdl.handle.net/10316/8133 | DOI: | 10.1002/jrs.916 | Rights: | openAccess |
Appears in Collections: | FCTUC Ciências da Vida - Artigos em Revistas Internacionais |
Show full item record
SCOPUSTM
Citations
25
checked on Nov 11, 2022
WEB OF SCIENCETM
Citations
5
23
checked on May 2, 2023
Page view(s) 50
460
checked on Oct 16, 2024
Download(s)
279
checked on Oct 16, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.